CID 171046644

C86H65N5O — CID 171046644

IUPAC—

SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cc(C(C)(C)C)cc3-n3c5ccccc5c5ccccc53)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]

InChIInChI=1S/C86H65N5O/c1-85(2,3)61-42-43-87-82(51-61)91-78-39-22-19-36-72(78)73-41-40-65(53-79(73)91)92-64-29-23-28-63(52-64)88-54-89-83-74(47-60(48-80(83)88)59-45-57(55-24-9-7-10-25-55)44-58(46-59)56-26-11-8-12-27-56)68-32-15-13-30-66(68)67-31-14-16-33-69(67)75-49-62(86(4,5)6)50-81(84(75)89)90-76-37-20-17-34-70(76)71-35-18-21-38-77(71)90/h7-53H,1-6H3/i7D,8D,9D,10D,11D,12D,24D,25D,26D,27D,44D,45D,46D

InChIKeyQVQCJFWTDDNKMD-UWASHZFGSA-N

MW1197.58 g/mol

LogP22.00

Rot. Bonds8

About CID 171046644

CID 171046644 (PubChem CID 171046644) has the molecular formula C86H65N5O and a molecular weight of 1197.58 g/mol.

Molecular Properties

Compound Name	CID 171046644
PubChem CID	171046644
Molecular Formula	C86H65N5O
Molecular Weight	1197.58 g/mol
Exact Mass	1196.60
IUPAC Name	—
SMILES	[2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cc(C(C)(C)C)cc3-n3c5ccccc5c5ccccc53)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
InChI	InChI=1S/C86H65N5O/c1-85(2,3)61-42-43-87-82(51-61)91-78-39-22-19-36-72(78)73-41-40-65(53-79(73)91)92-64-29-23-28-63(52-64)88-54-89-83-74(47-60(48-80(83)88)59-45-57(55-24-9-7-10-25-55)44-58(46-59)56-26-11-8-12-27-56)68-32-15-13-30-66(68)67-31-14-16-33-69(67)75-49-62(86(4,5)6)50-81(84(75)89)90-76-37-20-17-34-70(76)71-35-18-21-38-77(71)90/h7-53H,1-6H3/i7D,8D,9D,10D,11D,12D,24D,25D,26D,27D,44D,45D,46D
InChIKey	QVQCJFWTDDNKMD-UWASHZFGSA-N
XLogP	22.00
TPSA	40.79 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.58
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 171046644?

The IUPAC name of CID 171046644 (CID 171046644) is not available.

What is the SMILES notation for CID 171046644?

The canonical SMILES for CID 171046644 is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3cc4c5c(c3)n(-c3cccc(Oc6ccc7c8ccccc8n(-c8cc(C(C)(C)C)ccn8)c7c6)c3)[c-][n+]5-c3c(cc(C(C)(C)C)cc3-n3c5ccccc5c5ccccc53)-c3ccccc3-c3ccccc3-4)c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of CID 171046644?

The InChIKey is QVQCJFWTDDNKMD-UWASHZFGSA-N. The full InChI is InChI=1S/C86H65N5O/c1-85(2,3)61-42-43-87-82(51-61)91-78-39-22-19-36-72(78)73-41-40-65(53-79(73)91)92-64-29-23-28-63(52-64)88-54-89-83-74(47-60(48-80(83)88)59-45-57(55-24-9-7-10-25-55)44-58(46-59)56-26-11-8-12-27-56)68-32-15-13-30-66(68)67-31-14-16-33-69(67)75-49-62(86(4,5)6)50-81(84(75)89)90-76-37-20-17-34-70(76)71-35-18-21-38-77(71)90/h7-53H,1-6H3/i7D,8D,9D,10D,11D,12D,24D,25D,26D,27D,44D,45D,46D.

What are the key properties of CID 171046644?

CID 171046644 has a molecular weight of 1197.58 g/mol, XLogP of 22.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171046644 is sourced from PubChem (CID 171046644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).